80 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.747000 0.000000 0.000000 }, { -2.858368 9.318462 0.000000 }, { -2.605304 -3.524275 14.104255 }] Cu 2.849828 -2.608006 10.677485 0.749194 Cu 6.309747 2.072332 10.478897 0.749146 Cu 1.433500 8.402193 3.426770 0.747754 Cu -2.026419 3.721855 3.625358 0.747966 H 3.490038 4.681525 12.250956 0.105122 H 1.097670 -0.152734 10.799628 0.113804 H -0.568970 1.065697 10.614862 0.112619 H -0.471546 -0.677431 8.905427 0.105074 H 3.448592 3.027430 10.356754 0.113821 H 1.794979 4.263482 10.541520 0.112624 H 0.793290 1.112662 1.853299 0.105658 H 3.185658 5.946921 3.304627 0.113374 H 4.852298 4.728490 3.489393 0.112205 H 4.754874 6.471618 5.198828 0.105610 H 0.834736 2.766757 3.747501 0.113391 H 2.488349 1.530705 3.562735 0.112209 H -2.064376 4.643831 10.578191 0.100658 H 4.969420 -0.555871 10.578191 0.105274 H 6.347704 1.150356 3.526064 0.100481 H -0.686092 6.350058 3.526064 0.105113 C 4.535547 -2.913801 12.960400 0.594937 C 5.903804 -3.168837 13.549958 -0.013496 C 3.807973 5.129273 13.001302 -0.162103 C 8.997071 1.038726 0.562760 -0.022659 C 8.271543 2.207503 1.174884 0.601354 C 1.939480 0.229186 10.699488 0.095255 C -0.447337 1.987847 10.595116 0.094383 C 7.096445 0.550404 8.195983 0.595001 C 7.741518 -0.682905 7.606425 -0.013608 C -0.806372 -1.112692 8.155080 -0.162132 C 7.231369 -1.349793 6.489368 -0.022646 C 5.901213 -0.998915 5.877243 0.601349 C 3.330330 2.110631 10.456895 0.095247 C 0.949041 3.876771 10.561266 0.094378 C -0.252219 8.707988 1.143855 0.595021 C -1.620476 8.963024 0.554297 -0.013294 C 0.475355 0.664914 1.102953 -0.161330 C -4.713743 4.755461 13.541495 -0.023018 C -3.988215 3.586684 12.929371 0.601226 C 2.343848 5.565001 3.404767 0.094608 C 4.730665 3.806340 3.509139 0.093714 C -2.813117 5.243783 5.908272 0.595109 C -3.458190 6.477092 6.497830 -0.013349 C 5.089700 6.906879 5.949175 -0.161371 C -2.948041 7.143980 7.614887 -0.023045 C -1.617885 6.793102 8.227012 0.601243 C 0.952998 3.683556 3.647360 0.094595 C 3.334287 1.917416 3.542989 0.093724 C 4.216879 0.000441 10.578191 0.279624 C 2.039932 1.609740 10.578191 0.004548 C 0.846204 2.492198 10.578191 0.008449 C -1.325701 4.097769 10.578191 0.275731 C 0.066449 5.793746 3.526064 0.279446 C 2.243396 4.184447 3.526064 0.004060 C 3.437124 3.301989 3.526064 0.007907 C 5.609029 1.696418 3.526064 0.275592 N 3.013686 -0.568130 10.674241 -0.197866 N -1.525356 2.781323 10.585384 -0.191702 N 4.407609 1.317472 10.482141 -0.197872 N -0.125684 4.674702 10.570998 -0.191685 N 1.269642 6.362317 3.430014 -0.199668 N 5.808684 3.012864 3.518871 -0.193575 N -0.124281 4.476715 3.622114 -0.199703 N 4.409012 1.119485 3.533257 -0.193529 O 4.494737 -2.743805 11.714712 -0.577803 O 3.567679 -2.945169 13.681127 -0.535471 O 8.340132 2.300812 2.425932 -0.592637 O 7.660382 2.973522 0.440053 -0.556584 O 6.921955 0.539567 9.441670 -0.577954 O 6.842600 1.484917 7.475255 -0.535468 O 5.832121 -1.091851 4.626196 -0.592829 O 4.989647 -0.639263 6.612075 -0.556627 O -0.211409 8.537992 2.389543 -0.578890 O 0.715649 8.739356 0.423128 -0.536329 O -4.056804 3.493375 11.678323 -0.591803 O -3.377054 2.820665 13.664202 -0.555263 O -2.638627 5.254620 4.662585 -0.578866 O -2.559272 4.309270 6.629000 -0.536158 O -1.548793 6.886038 9.478059 -0.591778 O -0.706319 6.433450 7.492180 -0.555484 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Cu 2.849828 -2.608006 10.677485 0.749194 68.691328 0.10173304E+04 0.27700592E+05 14.597094 11.087130 1.095157 2.251262 0.995893 42.574485 106.281482 0.496445 0.453114 -1.112717 -0.009690 0.004763 0.005209 0.011988 -0.006529 0.003311 -0.012010 0.189658 -0.059790 -0.087192 -0.017938 0.105130 18.199453 14.097808 0.463365 7.831833 23.526995 -1.795458 16.973557 0.700066 2 Cu 6.309747 2.072332 10.478897 0.749146 68.696406 0.10174100E+04 0.27703224E+05 14.597465 11.087308 1.095458 2.251329 0.995893 42.577046 106.287788 0.496460 0.453093 -1.112733 -0.007390 0.007865 -0.005229 0.011992 -0.058600 -0.012446 -0.000394 -0.149775 -0.059751 -0.087235 -0.017922 0.105158 18.200013 22.456809 3.027226 -4.013413 15.169059 6.961381 16.974171 -0.667465 3 Cu 1.433500 8.402193 3.426770 0.747754 68.799548 0.10189151E+04 0.27755117E+05 14.612357 11.095899 1.097349 2.251505 0.995895 42.602085 106.379419 0.496230 0.453125 -1.112687 0.009546 -0.004720 -0.005044 0.011784 -0.006498 0.003618 -0.012240 0.189734 -0.059989 -0.087273 -0.017945 0.105218 18.222135 14.108770 0.462992 7.838148 23.568867 -1.798419 16.988770 -0.683669 4 Cu -2.026419 3.721855 3.625358 0.747966 68.779804 0.10186004E+04 0.27744073E+05 14.608897 11.093609 1.098010 2.251761 0.995896 42.598885 106.362541 0.496326 0.453078 -1.112729 0.007304 -0.007740 0.005068 0.011787 -0.058603 -0.012738 -0.000254 -0.149929 -0.059782 -0.087372 -0.017867 0.105239 18.217477 22.490296 3.035021 -4.016632 15.178176 6.963907 16.983960 -0.681631 5 H 3.490038 4.681525 12.250956 0.105122 1.091604 0.78920651E+01 0.77704985E+02 1.777386 1.658992 -1.310125 2.250001 0.993819 3.772003 10.795823 0.475684 1.307763 -0.700657 -0.008526 -0.011968 -0.028672 0.032218 -0.000320 0.006107 0.005724 0.002505 0.012487 -0.008227 -0.001713 0.009941 1.835211 1.720158 0.080688 0.338168 1.750478 0.479751 2.034998 -0.000242 6 H 1.097670 -0.152734 10.799628 0.113804 1.125204 0.80896245E+01 0.79079255E+02 1.745103 1.631467 -1.000103 2.414690 0.998066 3.353097 9.153659 0.507823 1.233841 -0.720496 -0.043371 -0.021672 0.008965 0.049306 0.006071 -0.007748 -0.006471 0.018576 -0.020891 -0.013022 -0.005074 0.018096 1.783250 2.262291 0.248846 0.008050 1.714083 0.016594 1.373374 0.000445 7 H -0.568970 1.065697 10.614862 0.112619 1.118657 0.80246152E+01 0.78613627E+02 1.764519 1.644188 -1.016582 2.405741 0.997916 3.422015 9.480480 0.494906 1.263310 -0.713269 -0.007779 -0.046916 0.003775 0.047706 -0.000462 -0.003234 -0.007400 -0.022710 -0.017128 -0.011555 -0.005116 0.016671 1.809062 1.634683 0.057315 0.049208 2.412724 0.105229 1.379779 -0.000360 8 H -0.471546 -0.677431 8.905427 0.105074 1.091749 0.78933551E+01 0.77720732E+02 1.777525 1.659112 -1.310190 2.249944 0.993818 3.772327 10.796903 0.475674 1.307739 -0.700661 0.008947 0.011646 0.028675 0.032217 -0.000971 0.003684 0.007518 -0.001701 0.012491 -0.008233 -0.001708 0.009941 1.835359 1.702764 0.075316 0.359533 1.768148 0.464043 2.035165 -0.000188 9 H 3.448592 3.027430 10.356754 0.113821 1.125199 0.80895393E+01 0.79077573E+02 1.745028 1.631402 -1.000090 2.414686 0.998066 3.353062 9.153272 0.507863 1.233757 -0.720514 0.007999 0.047815 -0.008965 0.049302 -0.000182 -0.003914 -0.009305 -0.022186 -0.020885 -0.013022 -0.005073 0.018094 1.783169 1.621627 0.052345 0.013503 2.354557 0.012558 1.373324 -0.000404 10 H 1.794979 4.263482 10.541520 0.112624 1.118646 0.80244749E+01 0.78611394E+02 1.764458 1.644134 -1.016528 2.405758 0.997916 3.421947 9.480037 0.494935 1.263249 -0.713282 0.042569 0.021194 -0.003778 0.047704 0.005985 -0.006127 -0.005262 0.019319 -0.017122 -0.011554 -0.005116 0.016670 1.808996 2.313586 0.265580 0.086165 1.733668 0.077898 1.379735 0.000387 11 H 0.793290 1.112662 1.853299 0.105658 1.089292 0.78716318E+01 0.77459716E+02 1.775609 1.657429 -1.309969 2.250599 0.993818 3.767664 10.783125 0.475618 1.308689 -0.700478 0.008573 0.012016 0.028752 0.032320 -0.000233 0.006106 0.005722 0.002441 0.012431 -0.008161 -0.001794 0.009955 1.833334 1.718390 0.080633 0.337681 1.748730 0.479071 2.032881 -0.000103 12 H 3.185658 5.946921 3.304627 0.113374 1.126998 0.81060505E+01 0.79280652E+02 1.746885 1.633058 -1.001287 2.413835 0.998045 3.356901 9.166643 0.507601 1.233745 -0.720504 0.043301 0.021667 -0.008896 0.049229 0.006049 -0.007714 -0.006457 0.018513 -0.021016 -0.013012 -0.005039 0.018051 1.785103 2.264730 0.249052 0.008079 1.715972 0.016629 1.374608 -0.000445 13 H 4.852298 4.728490 3.489393 0.112205 1.120086 0.80376579E+01 0.78773448E+02 1.765922 1.645438 -1.017303 2.405122 0.997898 3.425262 9.491435 0.494756 1.263179 -0.713287 0.007794 0.046855 -0.003740 0.047646 -0.000462 -0.003235 -0.007356 -0.022630 -0.017296 -0.011534 -0.005095 0.016629 1.810529 1.636142 0.057314 0.049279 2.414701 0.105343 1.380745 -0.000404 14 H 4.754874 6.471618 5.198828 0.105610 1.089448 0.78730020E+01 0.77476325E+02 1.775747 1.657548 -1.310040 2.250534 0.993818 3.767997 10.784184 0.475614 1.308648 -0.700485 -0.008982 -0.011701 -0.028757 0.032320 -0.000877 0.003681 0.007520 -0.001742 0.012434 -0.008166 -0.001791 0.009957 1.833482 1.701042 0.075276 0.359024 1.766354 0.463380 2.033049 -0.000064 15 H 0.834736 2.766757 3.747501 0.113391 1.126986 0.81058898E+01 0.79277869E+02 1.746787 1.632973 -1.001297 2.413817 0.998045 3.356842 9.166103 0.507652 1.233641 -0.720527 -0.008009 -0.047751 0.008893 0.049228 -0.000181 -0.003910 -0.009268 -0.022113 -0.021018 -0.013011 -0.005040 0.018051 1.785001 1.623424 0.052360 0.013526 2.357037 0.012597 1.374543 -0.000453 16 H 2.488349 1.530705 3.562735 0.112209 1.120078 0.80375542E+01 0.78771719E+02 1.765869 1.645392 -1.017246 2.405144 0.997898 3.425201 9.491042 0.494782 1.263125 -0.713298 -0.042501 -0.021194 0.003745 0.047640 0.005960 -0.006085 -0.005252 0.019252 -0.017280 -0.011534 -0.005092 0.016626 1.810472 2.315527 0.265729 0.086253 1.735182 0.078001 1.380706 -0.000388 17 H -2.064376 4.643831 10.578191 0.100658 1.067855 0.76425520E+01 0.74778815E+02 1.777283 1.655504 -1.067358 2.378947 0.997900 3.600773 10.333220 0.465492 1.344787 -0.694551 -0.047113 0.034829 -0.000002 0.058589 -0.014144 0.002801 0.003789 0.008679 -0.013409 -0.014724 -0.002305 0.017029 1.829366 2.160570 -0.429057 -0.060765 1.897355 -0.082199 1.430174 0.000010 18 H 4.969420 -0.555871 10.578191 0.105274 1.129796 0.81422225E+01 0.81001028E+02 1.850409 1.712023 -1.173435 2.329750 0.996333 3.681166 10.678519 0.456091 1.349918 -0.693361 0.048385 -0.035769 -0.000002 0.060171 -0.013086 0.003995 0.005403 0.008027 -0.021364 -0.015509 -0.001739 0.017248 1.909429 2.260993 -0.451102 -0.075686 1.984242 -0.102381 1.483052 0.000006 19 H 6.347704 1.150356 3.526064 0.100481 1.068750 0.76499256E+01 0.74866698E+02 1.777985 1.656060 -1.067748 2.378541 0.997892 3.602390 10.337904 0.465531 1.344392 -0.694624 0.047045 -0.034787 0.000002 0.058509 -0.014112 0.002790 0.003777 0.008660 -0.013437 -0.014683 -0.002318 0.017001 1.830144 2.161627 -0.429431 -0.060799 1.898186 -0.082244 1.430619 -0.000096 20 H -0.686092 6.350058 3.526064 0.105113 1.130697 0.81493129E+01 0.81081936E+02 1.850619 1.712155 -1.173999 2.329257 0.996323 3.682158 10.678951 0.456359 1.348951 -0.693548 -0.048302 0.035715 0.000002 0.060072 -0.013050 0.003985 0.005395 0.008008 -0.021362 -0.015475 -0.001736 0.017211 1.909685 2.261376 -0.451284 -0.075694 1.984517 -0.102392 1.483161 -0.000114 21 C 4.535547 -2.913801 12.960400 0.594937 22.966862 0.24979095E+03 0.52030638E+04 7.574882 5.693019 -0.364988 1.933431 0.998904 22.953077 65.763317 0.604343 0.486564 -1.005831 -0.026377 0.022379 -0.044787 0.056590 0.006909 -0.002900 0.029277 -0.187831 -0.125250 -0.073866 -0.046425 0.120291 8.801010 11.025540 -0.900536 1.993500 4.586364 -0.850937 10.791126 0.001545 22 C 5.903804 -3.168837 13.549958 -0.013496 40.060264 0.45274546E+03 0.10693693E+05 10.182741 7.103237 -0.163285 1.950605 0.998932 27.557135 77.997208 0.620501 0.417917 -1.069094 0.033647 -0.009041 0.015088 0.037967 0.010607 -0.022793 -0.031434 -0.007511 0.049072 -0.029684 -0.019423 0.049107 12.488709 15.795838 -3.340104 4.012006 10.100400 3.266310 11.569890 0.006044 23 C 3.807973 5.129273 13.001302 -0.162103 38.369690 0.47133312E+03 0.11369239E+05 10.012584 7.342911 -0.058866 1.937909 0.999552 30.993105 91.881443 0.591920 0.428983 -1.050550 0.013752 0.017382 0.010858 0.024681 0.026979 -0.008284 -0.010591 -0.018273 0.081533 -0.042078 0.006267 0.035811 11.758535 15.009992 -5.030299 1.803723 10.993580 2.858901 9.272034 -0.000330 24 C 8.997071 1.038726 0.562760 -0.022659 39.701927 0.45085981E+03 0.10631265E+05 10.093088 7.065939 -0.075498 1.977602 0.999160 27.555459 77.764716 0.625508 0.415269 -1.071477 0.020387 -0.032625 -0.014214 0.041013 0.006660 -0.015935 -0.027835 -0.005055 0.048739 -0.025738 -0.015071 0.040808 12.335871 13.120114 -4.180517 1.557558 12.277656 4.948153 11.609845 -0.008233 25 C 8.271543 2.207503 1.174884 0.601354 22.817101 0.25156216E+03 0.52432528E+04 7.534306 5.714273 -0.307371 1.956643 0.998955 22.767946 65.011338 0.603730 0.486752 -1.006879 -0.020596 0.027314 0.047955 0.058906 0.086596 -0.002834 -0.008172 0.088150 -0.140103 -0.074893 -0.045892 0.120785 8.662082 6.355974 -2.891628 -0.479099 8.700860 2.234293 10.929413 -0.002089 26 C 1.939480 0.229186 10.699488 0.095255 25.826816 0.31600739E+03 0.68626864E+04 7.659938 5.985172 0.273188 2.116712 0.999709 25.255022 69.875471 0.663471 0.425096 -1.058288 0.042831 -0.039566 -0.002132 0.058349 0.007371 0.001548 0.008772 0.055492 0.282160 -0.076160 -0.018381 0.094541 8.603902 10.141879 -1.747181 0.149856 11.601996 -0.058991 4.067832 0.002366 27 C -0.447337 1.987847 10.595116 0.094383 26.104107 0.32058751E+03 0.69986971E+04 7.765227 6.063383 0.245831 2.111027 0.999662 25.380126 70.783367 0.652410 0.430046 -1.053503 -0.049690 0.028614 -0.002651 0.057402 -0.008530 0.002511 -0.003696 -0.054008 0.293803 -0.077307 -0.020785 0.098092 8.724902 12.517902 -1.045930 0.205803 9.537838 0.495707 4.118965 -0.002043 28 C 7.096445 0.550404 8.195983 0.595001 22.966526 0.24978486E+03 0.52029345E+04 7.574942 5.693036 -0.365277 1.933340 0.998903 22.953215 65.764903 0.604325 0.486579 -1.005818 -0.029144 0.018659 0.044797 0.056607 0.058362 0.028816 0.005805 0.147810 -0.125173 -0.073878 -0.046394 0.120272 8.801108 5.645158 -2.551018 -1.398165 9.966961 1.656418 10.791204 -0.001261 29 C 7.741518 -0.682905 7.606425 -0.013608 40.065081 0.45280163E+03 0.10695360E+05 10.183455 7.103604 -0.163262 1.950580 0.998932 27.559251 78.004637 0.620494 0.417908 -1.069098 0.018605 -0.029452 -0.015160 0.037992 0.010836 -0.023277 -0.030941 -0.005869 0.049042 -0.029588 -0.019397 0.048985 12.489711 12.464061 -4.362803 1.946304 13.434212 4.793975 11.570861 -0.014277 30 C -0.806372 -1.112692 8.155080 -0.162132 38.372097 0.47136338E+03 0.11370175E+05 10.012977 7.343121 -0.058969 1.937855 0.999552 30.994686 91.887594 0.591913 0.428980 -1.050550 -0.012575 -0.018277 -0.010854 0.024698 0.027444 -0.007695 -0.010983 -0.015010 0.081608 -0.042057 0.006274 0.035784 11.759059 14.160314 -5.291401 2.204400 11.844423 2.562944 9.272440 -0.002632 31 C 7.231369 -1.349793 6.489368 -0.022646 39.704138 0.45088012E+03 0.10631913E+05 10.093597 7.066183 -0.075696 1.977521 0.999160 27.556265 77.768768 0.625484 0.415279 -1.071466 0.037184 -0.010000 0.014246 0.041057 0.006965 -0.021918 -0.023369 -0.003147 0.048783 -0.025677 -0.015114 0.040791 12.336622 14.695174 -3.697845 4.274298 10.704029 2.940324 11.610663 -0.011842 32 C 5.901213 -0.998915 5.877243 0.601349 22.816491 0.25155169E+03 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-0.131508 5.082707 -0.053627 65 O 4.494737 -2.743805 11.714712 -0.577803 41.017365 0.58416532E+03 0.14376128E+05 9.554206 7.516641 0.151646 2.078633 0.997116 28.646323 76.859056 0.686210 0.362696 -1.133027 -0.012171 0.006587 0.053280 0.055048 0.002811 0.034446 -0.011255 -0.031204 0.082396 -0.046710 0.001130 0.045580 11.201020 9.202280 -0.883395 5.103177 7.643247 -2.303481 16.757534 0.084860 66 O 3.567679 -2.945169 13.681127 -0.535471 32.912573 0.52688768E+03 0.12635547E+05 8.140492 7.162070 0.394462 2.156603 0.998455 28.109630 74.435844 0.699584 0.365082 -1.131239 -0.002355 0.011430 0.008640 0.014520 0.036605 -0.088165 0.041987 -0.109607 -0.192953 -0.147293 0.046989 0.100303 8.592512 11.459768 0.662953 -3.276162 5.260552 -0.045327 9.057217 -0.000226 67 O 8.340132 2.300812 2.425932 -0.592637 42.346331 0.59549491E+03 0.14719261E+05 9.744272 7.581033 0.188540 2.086817 0.997843 28.823526 77.396943 0.684681 0.361918 -1.134116 -0.021017 0.007149 -0.053194 0.057641 0.027834 -0.021305 0.031074 0.009704 0.093337 -0.059379 0.012386 0.046993 11.474512 7.988729 -1.000399 -2.171444 8.999814 5.428452 17.434992 -0.067667 68 O 7.660382 2.973522 0.440053 -0.556584 29.983091 0.49931483E+03 0.11797061E+05 7.548398 6.896246 0.621490 2.224837 0.999461 28.070045 73.424123 0.725813 0.357176 -1.139127 -0.003702 -0.024009 -0.006313 0.025099 0.065146 0.055211 -0.081008 0.064930 -0.135472 -0.145692 0.050078 0.095614 7.727982 6.414576 -1.891777 1.788308 8.325334 -1.896885 8.444037 -0.003731 69 O 6.921955 0.539567 9.441670 -0.577954 41.024569 0.58428453E+03 0.14379788E+05 9.555179 7.517299 0.151650 2.078601 0.997116 28.649338 76.868954 0.686195 0.362686 -1.133036 -0.009921 0.009694 -0.053272 0.055048 0.011103 -0.020855 0.029654 0.022989 0.082659 -0.046834 0.001190 0.045644 11.202273 8.273539 -1.168783 -3.699270 8.573862 4.204016 16.759418 -0.081974 70 O 6.842600 1.484917 7.475255 -0.535468 32.912584 0.52688846E+03 0.12635611E+05 8.140658 7.162210 0.394246 2.156540 0.998454 28.109076 74.435302 0.699555 0.365096 -1.131224 -0.011665 -0.001140 -0.008609 0.014542 0.060944 0.065972 -0.071850 0.049625 -0.192851 -0.147124 0.046924 0.100200 8.592691 5.422047 -1.189159 0.917456 11.298634 -3.145457 9.057392 -0.004561 71 O 5.832121 -1.091851 4.626196 -0.592829 42.353827 0.59560996E+03 0.14722872E+05 9.745520 7.581828 0.188555 2.086782 0.997843 28.825837 77.406129 0.684634 0.361924 -1.134107 -0.013052 0.018006 0.053191 0.057652 0.020314 0.035973 -0.011253 -0.039337 0.093395 -0.059415 0.012401 0.047013 11.476174 9.475312 -0.545008 5.827795 7.515598 -0.484184 17.437613 -0.067934 72 O 4.989647 -0.639263 6.612075 -0.556627 29.984118 0.49933673E+03 0.11797742E+05 7.548716 6.896519 0.621317 2.224771 0.999461 28.069991 73.425203 0.725777 0.357189 -1.139113 0.021887 0.010580 0.006239 0.025098 0.035703 -0.093509 0.029002 -0.126703 -0.135309 -0.145514 0.049994 0.095520 7.728324 9.222187 -1.030732 -2.338019 5.518310 1.153481 8.444474 -0.004213 73 O -0.211409 8.537992 2.389543 -0.578890 41.034858 0.58445123E+03 0.14384706E+05 9.555837 7.517652 0.152264 2.078700 0.997123 28.655329 76.883530 0.686287 0.362616 -1.133107 0.012553 -0.006520 -0.052754 0.054617 0.003029 0.034098 -0.011123 -0.033302 0.083633 -0.047383 0.001968 0.045415 11.203188 9.203730 -0.883653 5.104269 7.645371 -2.303871 16.760463 -0.082204 74 O 0.715649 8.739356 0.423128 -0.536329 32.950992 0.52769985E+03 0.12660031E+05 8.146702 7.167558 0.393872 2.156013 0.998461 28.129741 74.506393 0.699313 0.365079 -1.131229 0.002235 -0.011412 -0.007197 0.013675 0.036657 -0.087610 0.041966 -0.109047 -0.193229 -0.146734 0.046601 0.100134 8.599047 11.468244 0.663608 -3.278048 5.264159 -0.045490 9.064736 -0.003338 75 O -4.056804 3.493375 11.678323 -0.591803 42.337188 0.59533780E+03 0.14714626E+05 9.743829 7.580716 0.188378 2.086841 0.997840 28.817964 77.383797 0.684592 0.361983 -1.134048 0.021000 -0.006835 0.053662 0.058029 0.027102 -0.021569 0.031367 0.008779 0.092705 -0.058909 0.011669 0.047240 11.474068 7.987550 -1.000959 -2.172140 8.999838 5.428612 17.434817 -0.067265 76 O -3.377054 2.820665 13.664202 -0.555263 29.939214 0.49834915E+03 0.11768506E+05 7.541493 6.889913 0.621546 2.225368 0.999456 28.044251 73.337912 0.726095 0.357211 -1.139103 0.003671 0.023916 0.007693 0.025389 0.065079 0.055305 -0.081401 0.065181 -0.134870 -0.146022 0.050514 0.095509 7.720947 6.409212 -1.890095 1.786891 8.317940 -1.895676 8.435687 -0.003668 77 O -2.638627 5.254620 4.662585 -0.578866 41.031996 0.58441179E+03 0.14383445E+05 9.555299 7.517339 0.152324 2.078750 0.997123 28.654535 76.879799 0.686312 0.362611 -1.133115 0.009910 -0.010011 0.052722 0.054572 0.011865 -0.020635 0.029357 0.024221 0.083743 -0.047429 0.001981 0.045449 11.202445 8.274488 -1.168434 -3.699149 8.573681 4.203830 16.759164 -0.082466 78 O -2.559272 4.309270 6.629000 -0.536158 32.944984 0.52757854E+03 0.12656407E+05 8.145884 7.166868 0.393689 2.156016 0.998459 28.126167 74.495104 0.699326 0.365093 -1.131217 0.011602 0.001180 0.007185 0.013698 0.060817 0.065743 -0.071344 0.049105 -0.193257 -0.146565 0.046538 0.100027 8.598168 5.425147 -1.189823 0.917746 11.305734 -3.146948 9.063624 -0.006392 79 O -1.548793 6.886038 9.478059 -0.591778 42.335010 0.59530145E+03 0.14713541E+05 9.743695 7.580634 0.188408 2.086867 0.997840 28.816572 77.380211 0.684574 0.361997 -1.134034 0.012707 -0.018027 -0.053703 0.058055 0.019963 0.036302 -0.011420 -0.037403 0.092493 -0.058793 0.011595 0.047198 11.473882 9.473870 -0.545029 5.826752 7.513247 -0.484715 17.434529 0.069899 80 O -0.706319 6.433450 7.492180 -0.555484 29.945109 0.49847585E+03 0.11772293E+05 7.542625 6.890909 0.621345 2.225246 0.999456 28.046886 73.348230 0.726021 0.357224 -1.139088 -0.021773 -0.010485 -0.007723 0.025370 0.035650 -0.094055 0.028995 -0.126977 -0.134798 -0.146045 0.050521 0.095523 7.722133 9.215154 -1.030063 -2.336726 5.514283 1.152574 8.436962 0.001200 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -1.932385 The total net atomic charge of the unit cell is 0.000003 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 32372 The rms potential error without charges in kcal/mol is= 7.68036 The rms potential error with partial charges in kcal/mol is= 1.01003 The RRMSE value at monopole order= 0.13151 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.01419 The RRMSE value at monopole order with cloud penetration is= 0.13205 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.85316 The RRMSE value at dipole order= 0.11108 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.85700 The RRMSE value at dipole order with cloud penetration= 0.11158 ****************************************************** The electron densities and ab initio electrostatic potential were computed in VASP using the PBE functional and projector augmented wave method. See the main text of the journal article for a description of computational details. The atomic charges, dipoles, and quadrupoles were computed with the DDEC6 method as described in (a) T. A. Manz and N. Gabaldon Limas, RSC Adv. 6 (2016) 47771-47801 DOI: 10.1039/c6ra04656h (b) N. Gabaldon Limas and T. A. Manz, RSC Adv. 8 (2018) 2678-2707 DOI: 10.1039/c7ra11829e. For each atom in the material, the electron cloud parameters were fit to the spherically averaged atom-in-material electron density using radial positions for which this density was between 10^-4 and 10^-2 electrons per cubic bohr. The polarizabilities, dispersion coefficients, and quantum Drude oscillator (QDO) parameters were fit using the MCLF method. The magnetic structure of the system was optimized in VASP from the default ferromagnetic initial guess using spin polarization. The atomic spin moments (ASMs) were computed on this optimized magnetic structure using the DDEC6 partition as inputs to the method of T. A. Manz and D. S. Sholl, J. Chem. Theory Comput. 7 (2011) 4146-4164 DOI: 10.1021/ct200539n. The RMSE and RRMSE were computed using a uniform grid with Ewald summation.